(2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide

C26H17Cl2N3O2 — CID 10528491

IUPAC(2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide
SMILESCN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H17Cl2N3O2/c1-30(19-10-6-17(27)7-11-19)24(32)15-23-25-21(14-16-4-2-3-5-22(16)29-25)26(33)31(23)20-12-8-18(28)9-13-20/h2-15H,1H3/b23-15+
InChIKeyASUZPWSCVLEOFK-HZHRSRAPSA-N
MW474.35 g/mol
LogP6.21
Rot. Bonds3

About (2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide

(2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide (PubChem CID 10528491) has the molecular formula C26H17Cl2N3O2 and a molecular weight of 474.35 g/mol. Its IUPAC name is (2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide.

Molecular Properties

Compound Name(2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide
PubChem CID10528491
Molecular FormulaC26H17Cl2N3O2
Molecular Weight474.35 g/mol
Exact Mass473.07
IUPAC Name(2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide
SMILESCN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H17Cl2N3O2/c1-30(19-10-6-17(27)7-11-19)24(32)15-23-25-21(14-16-4-2-3-5-22(16)29-25)26(33)31(23)20-12-8-18(28)9-13-20/h2-15H,1H3/b23-15+
InChIKeyASUZPWSCVLEOFK-HZHRSRAPSA-N
XLogP6.21
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.35
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide?
The IUPAC name of (2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide (CID 10528491) is (2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide.
What is the SMILES notation for (2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide?
The canonical SMILES for (2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide is CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide?
The InChIKey is ASUZPWSCVLEOFK-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H17Cl2N3O2/c1-30(19-10-6-17(27)7-11-19)24(32)15-23-25-21(14-16-4-2-3-5-22(16)29-25)26(33)31(23)20-12-8-18(28)9-13-20/h2-15H,1H3/b23-15+.
What are the key properties of (2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide?
(2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide has a molecular weight of 474.35 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-methylacetamide is sourced from PubChem (CID 10528491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).